首页|Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation
Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation
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NSTL
Elsevier
This current ReaxFF simulation provides atomic-level monitoring of the reaction details as well as dynamics of Albite under acidic solution over a nanosecond time scale。 30% H-O bond dissociation in 10% H2SO4 solution and similar to 0。9% Si-O/Al-O bonds breakage in Albite during 20 ps was evaluated according to the time evolution of number of H-O bonds， Si-O and Al-O bonds at a higher temperature of 323 K。 The breakage of Si-O/Al-O bonds within the tetrahedron configuration makes Na atoms be less restricted within the network and generates open channel for Na migration， resulting in further diffusion to the Albite-water interface and complete release into the aqueous medium。 A consecutive dissociation of H2SO4 can further accelerate the formation of SO42- products as the H dissociate from H2SO4 molecules。 The migrated Na cations tend to combine with SO42- and form Na-SO4 ions pair， leading to a complicated zigzag motion in 3D space and a migration trend towards the aqueous me-dium along Z-axis direction and a sharp peak at 2。3 angstrom in Na-O pair RDF。
NSTL
Elsevier
